Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study
We report a detailed first-principles density functional calculations to understand the
systematic trends for crystal structure, elastic and lattice dynamical properties of the anti …
systematic trends for crystal structure, elastic and lattice dynamical properties of the anti …
Search for Efficient Absorber Materials from A2B Binary Compounds: A Comprehensive Computational Modeling Approach
Motivated by the pursuit of environmentally friendly energy, this study explores the intriguing
world of four chalcogenide-based binary compounds Cs 2 Se, Cs 2 Te, Rb 2 Se, and Rb 2 …
world of four chalcogenide-based binary compounds Cs 2 Se, Cs 2 Te, Rb 2 Se, and Rb 2 …
Pressure and temperature dependence of the structural, elastic and thermodynamic properties of potassium telluride: First-principles calculations
The structural, elastic and thermodynamic properties of K 2 Te have been studied by the FP-
APW+ lo method as implemented in the WIEN2k code. The exchange-correlation potential is …
APW+ lo method as implemented in the WIEN2k code. The exchange-correlation potential is …
Structural, mechanical and thermodynamic properties under pressure effect of rubidium telluride: first principle calculations
First-principles density functional theory calculations have been performed to investigate the
structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite …
structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite …
First principle study of mechanical stability and thermodynamic properties of anti-fluorite Li2O and Rb2O under pressure and temperature effect
The structural, elastic and thermodynamic properties of Li 2 O and Rb 2 O have been made
using FP-APW+ lo method as implemented in the WIEN2k code. Some ground state …
using FP-APW+ lo method as implemented in the WIEN2k code. Some ground state …
Properties of Cu1−x K x InSe2 alloys
Abstract Adding potassium to Cu (In, Ga) Se 2 absorbers has been shown to enhance
photovoltaic power conversion efficiency. To illuminate possible mechanisms for this …
photovoltaic power conversion efficiency. To illuminate possible mechanisms for this …
Electronic structure and optical properties of the dialkali metal monotelluride compounds: Ab initio study
Structural parameters, electronic structure and optical properties of the dialkali metal
monotelluride M 2 Te (M= Li, Na, K and Rb) compounds in the cubic antifluorite structure …
monotelluride M 2 Te (M= Li, Na, K and Rb) compounds in the cubic antifluorite structure …
Ab initio calculations of half-metallic ferromagnetism in Cr-doped MgSe and MgTe semiconductors
NA Noor, SM Alay-e-Abbas, MU Sohaib… - Journal of Magnetism …, 2015 - Elsevier
The full-potential linear-augmented-plane-waves plus local-orbitals (FP-LAPW+ lo) method
has been employed for investigation of half-metallic ferromagnetism in Cr-doped ordered …
has been employed for investigation of half-metallic ferromagnetism in Cr-doped ordered …
Beryllium sulfur doped with N, Li and Na: Promising p-type transparent semiconductor
ZL Wang, SW Fan - Materials Today Communications, 2021 - Elsevier
The properties for group IA and VA atoms doped BeS are studied by using the first-principles
method. Our studies show BeS is a transparent semiconductor. The visible light …
method. Our studies show BeS is a transparent semiconductor. The visible light …
Theoretical Investigation of the Electronic Structure and Magnetic Properties in Ferromagnetic Rock-Salt and Zinc Blende Structures of 3d (V)-Doped MgS
In this work, we studied the properties of vanadium doped binary MgS compound Mg 1− x V
x S (x= 0.125, 0.25, 0.50 and 0.75) in both ferromagnetic rock-salt and zinc-blende …
x S (x= 0.125, 0.25, 0.50 and 0.75) in both ferromagnetic rock-salt and zinc-blende …